(E)-1-(3,3-dimethylazetidin-1-yl)-4-(methylamino)but-2-en-1-one

C10H18N2O — CID 171821761

IUPAC(E)-1-(3,3-dimethylazetidin-1-yl)-4-(methylamino)but-2-en-1-one
SMILESCNC/C=C/C(=O)N1CC(C)(C)C1
InChIInChI=1S/C10H18N2O/c1-10(2)7-12(8-10)9(13)5-4-6-11-3/h4-5,11H,6-8H2,1-3H3/b5-4+
InChIKeyJMADRUZTNTYKJX-SNAWJCMRSA-N
MW182.27 g/mol
LogP0.63
Rot. Bonds3

About (E)-1-(3,3-dimethylazetidin-1-yl)-4-(methylamino)but-2-en-1-one

(E)-1-(3,3-dimethylazetidin-1-yl)-4-(methylamino)but-2-en-1-one (PubChem CID 171821761) has the molecular formula C10H18N2O and a molecular weight of 182.27 g/mol. Its IUPAC name is (E)-1-(3,3-dimethylazetidin-1-yl)-4-(methylamino)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3,3-dimethylazetidin-1-yl)-4-(methylamino)but-2-en-1-one
PubChem CID171821761
Molecular FormulaC10H18N2O
Molecular Weight182.27 g/mol
Exact Mass182.14
IUPAC Name(E)-1-(3,3-dimethylazetidin-1-yl)-4-(methylamino)but-2-en-1-one
SMILESCNC/C=C/C(=O)N1CC(C)(C)C1
InChIInChI=1S/C10H18N2O/c1-10(2)7-12(8-10)9(13)5-4-6-11-3/h4-5,11H,6-8H2,1-3H3/b5-4+
InChIKeyJMADRUZTNTYKJX-SNAWJCMRSA-N
XLogP0.63
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,3-dimethylazetidin-1-yl)-4-(methylamino)but-2-en-1-one?
The IUPAC name of (E)-1-(3,3-dimethylazetidin-1-yl)-4-(methylamino)but-2-en-1-one (CID 171821761) is (E)-1-(3,3-dimethylazetidin-1-yl)-4-(methylamino)but-2-en-1-one.
What is the SMILES notation for (E)-1-(3,3-dimethylazetidin-1-yl)-4-(methylamino)but-2-en-1-one?
The canonical SMILES for (E)-1-(3,3-dimethylazetidin-1-yl)-4-(methylamino)but-2-en-1-one is CNC/C=C/C(=O)N1CC(C)(C)C1.
What is the InChIKey of (E)-1-(3,3-dimethylazetidin-1-yl)-4-(methylamino)but-2-en-1-one?
The InChIKey is JMADRUZTNTYKJX-SNAWJCMRSA-N. The full InChI is InChI=1S/C10H18N2O/c1-10(2)7-12(8-10)9(13)5-4-6-11-3/h4-5,11H,6-8H2,1-3H3/b5-4+.
What are the key properties of (E)-1-(3,3-dimethylazetidin-1-yl)-4-(methylamino)but-2-en-1-one?
(E)-1-(3,3-dimethylazetidin-1-yl)-4-(methylamino)but-2-en-1-one has a molecular weight of 182.27 g/mol, XLogP of 0.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,3-dimethylazetidin-1-yl)-4-(methylamino)but-2-en-1-one is sourced from PubChem (CID 171821761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).